RDKit
Open-source cheminformatics and machine learning.
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Holds a collection of properties for computation purposes. More...
#include <Property.h>
Public Member Functions | |
Properties () | |
Properties (const std::vector< std::string > &propNames) | |
std::vector< std::string > | getPropertyNames () const |
std::vector< double > | computeProperties (const RDKit::ROMol &mol, bool annotate=false) const |
void | annotateProperties (RDKit::ROMol &mol) const |
Static Public Member Functions | |
static int | registerProperty (PropertyFunctor *ptr) |
Register a property function - takes ownership. | |
static int | registerProperty (boost::shared_ptr< PropertyFunctor > prop) |
static boost::shared_ptr< PropertyFunctor > | getProperty (const std::string &name) |
static std::vector< std::string > | getAvailableProperties () |
Static Public Attributes | |
static std::vector< boost::shared_ptr< PropertyFunctor > > | registry |
Protected Attributes | |
std::vector< boost::shared_ptr< PropertyFunctor > > | m_properties |
Holds a collection of properties for computation purposes.
Definition at line 73 of file Property.h.
RDKit::Descriptors::Properties::Properties | ( | ) |
RDKit::Descriptors::Properties::Properties | ( | const std::vector< std::string > & | propNames | ) |
void RDKit::Descriptors::Properties::annotateProperties | ( | RDKit::ROMol & | mol | ) | const |
std::vector< double > RDKit::Descriptors::Properties::computeProperties | ( | const RDKit::ROMol & | mol, |
bool | annotate = false |
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Referenced by RDKit::Descriptors::makePropertyQuery().
std::vector< std::string > RDKit::Descriptors::Properties::getPropertyNames | ( | ) | const |
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Register a property function - takes ownership.
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Definition at line 75 of file Property.h.
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Definition at line 92 of file Property.h.